2-[4-[[4-(1H-benzimidazol-2-ylamino)-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;2-[4-[[4-[(5-bromo-2-pyridinyl)amino]-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-[(4-methylpyrimidin-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-(1,3,4-thiadiazol-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;4-methyl-6-(4-methylpiperazin-1-yl)-N-[5-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine

C107H116BrN33O4S5 — CID 161106764

About 2-[4-[[4-(1H-benzimidazol-2-ylamino)-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;2-[4-[[4-[(5-bromo-2-pyridinyl)amino]-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-[(4-methylpyrimidin-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-(1,3,4-thiadiazol-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;4-methyl-6-(4-methylpiperazin-1-yl)-N-[5-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine

2-[4-[[4-(1H-benzimidazol-2-ylamino)-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;2-[4-[[4-[(5-bromo-2-pyridinyl)amino]-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-[(4-methylpyrimidin-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-(1,3,4-thiadiazol-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;4-methyl-6-(4-methylpiperazin-1-yl)-N-[5-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine (PubChem CID 161106764) has the molecular formula C107H116BrN33O4S5 and a molecular weight of 2168.57 g/mol. Its IUPAC name is 2-[4-[[4-(1H-benzimidazol-2-ylamino)-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;2-[4-[[4-[(5-bromo-2-pyridinyl)amino]-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-[(4-methylpyrimidin-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-(1,3,4-thiadiazol-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;4-methyl-6-(4-methylpiperazin-1-yl)-N-[5-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 2-[4-[[4-(1H-benzimidazol-2-ylamino)-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;2-[4-[[4-[(5-bromo-2-pyridinyl)amino]-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-[(4-methylpyrimidin-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-(1,3,4-thiadiazol-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;4-methyl-6-(4-methylpiperazin-1-yl)-N-[5-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine
• PubChem CID: 161106764
• Molecular Formula: C107H116BrN33O4S5
• Molecular Weight: 2168.57 g/mol
• Exact Mass: 2165.77
• IUPAC Name: 2-[4-[[4-(1H-benzimidazol-2-ylamino)-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;2-[4-[[4-[(5-bromo-2-pyridinyl)amino]-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-[(4-methylpyrimidin-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-(1,3,4-thiadiazol-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;4-methyl-6-(4-methylpiperazin-1-yl)-N-[5-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine
• SMILES: CCc1nc(Nc2ccc(Br)cn2)nc(Sc2ccc(CC(=O)C3CC3)cc2)n1.CCc1nc(Nc2nc3ccccc3[nH]2)nc(Sc2ccc(CC(=O)C3CC3)cc2)n1.CCc1nc(Nc2nccc(C)n2)nc(Sc2ccc(CC(=O)C3CC3)cc2)n1.CCc1nc(Nc2nncs2)nc(Sc2ccc(CC(=O)C3CC3)cc2)n1.Cc1nc(Nc2n[nH]c(C)c2C(c2cccnc2)N2CCCCC2)nc(N2CCN(C)CC2)n1
• InChI: InChI=1S/C24H34N10.C23H22N6OS.C21H20BrN5OS.C21H22N6OS.C18H18N6OS2/c1-17-20(21(19-8-7-9-25-16-19)33-10-5-4-6-11-33)22(31-30-17)28-23-26-18(2)27-24(29-23)34-14-12-32(3)13-15-34;1-2-20-26-22(28-21-24-17-5-3-4-6-18(17)25-21)29-23(27-20)31-16-11-7-14(8-12-16)13-19(30)15-9-10-15;1-2-18-24-20(25-19-10-7-15(22)12-23-19)27-21(26-18)29-16-8-3-13(4-9-16)11-17(28)14-5-6-14;1-3-18-24-20(26-19-22-11-10-13(2)23-19)27-21(25-18)29-16-8-4-14(5-9-16)12-17(28)15-6-7-15;1-2-15-20-16(23-18-24-19-10-26-18)22-17(21-15)27-13-7-3-11(4-8-13)9-14(25)12-5-6-12/h7-9,16,21H,4-6,10-15H2,1-3H3,(H2,26,27,28,29,30,31);3-8,11-12,15H,2,9-10,13H2,1H3,(H2,24,25,26,27,28,29);3-4,7-10,12,14H,2,5-6,11H2,1H3,(H,23,24,25,26,27);4-5,8-11,15H,3,6-7,12H2,1-2H3,(H,22,23,24,25,26,27);3-4,7-8,10,12H,2,5-6,9H2,1H3,(H,20,21,22,23,24)
• InChIKey: UJDOTNFPUDQIHM-UHFFFAOYSA-N
• XLogP: 20.06
• TPSA: 466.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 38
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2168.57
LogP ≤ 5	20.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1H-benzimidazol-2-ylamino)-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;2-[4-[[4-[(5-bromo-2-pyridinyl)amino]-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-[(4-methylpyrimidin-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-(1,3,4-thiadiazol-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;4-methyl-6-(4-methylpiperazin-1-yl)-N-[5-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine?

The IUPAC name of 2-[4-[[4-(1H-benzimidazol-2-ylamino)-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;2-[4-[[4-[(5-bromo-2-pyridinyl)amino]-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-[(4-methylpyrimidin-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-(1,3,4-thiadiazol-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;4-methyl-6-(4-methylpiperazin-1-yl)-N-[5-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine (CID 161106764) is 2-[4-[[4-(1H-benzimidazol-2-ylamino)-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;2-[4-[[4-[(5-bromo-2-pyridinyl)amino]-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-[(4-methylpyrimidin-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-(1,3,4-thiadiazol-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;4-methyl-6-(4-methylpiperazin-1-yl)-N-[5-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine.

What is the SMILES notation for 2-[4-[[4-(1H-benzimidazol-2-ylamino)-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;2-[4-[[4-[(5-bromo-2-pyridinyl)amino]-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-[(4-methylpyrimidin-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-(1,3,4-thiadiazol-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;4-methyl-6-(4-methylpiperazin-1-yl)-N-[5-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine?

The canonical SMILES for 2-[4-[[4-(1H-benzimidazol-2-ylamino)-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;2-[4-[[4-[(5-bromo-2-pyridinyl)amino]-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-[(4-methylpyrimidin-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-(1,3,4-thiadiazol-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;4-methyl-6-(4-methylpiperazin-1-yl)-N-[5-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine is CCc1nc(Nc2ccc(Br)cn2)nc(Sc2ccc(CC(=O)C3CC3)cc2)n1.CCc1nc(Nc2nc3ccccc3[nH]2)nc(Sc2ccc(CC(=O)C3CC3)cc2)n1.CCc1nc(Nc2nccc(C)n2)nc(Sc2ccc(CC(=O)C3CC3)cc2)n1.CCc1nc(Nc2nncs2)nc(Sc2ccc(CC(=O)C3CC3)cc2)n1.Cc1nc(Nc2n[nH]c(C)c2C(c2cccnc2)N2CCCCC2)nc(N2CCN(C)CC2)n1.

What is the InChIKey of 2-[4-[[4-(1H-benzimidazol-2-ylamino)-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;2-[4-[[4-[(5-bromo-2-pyridinyl)amino]-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-[(4-methylpyrimidin-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-(1,3,4-thiadiazol-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;4-methyl-6-(4-methylpiperazin-1-yl)-N-[5-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine?

The InChIKey is UJDOTNFPUDQIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N10.C23H22N6OS.C21H20BrN5OS.C21H22N6OS.C18H18N6OS2/c1-17-20(21(19-8-7-9-25-16-19)33-10-5-4-6-11-33)22(31-30-17)28-23-26-18(2)27-24(29-23)34-14-12-32(3)13-15-34;1-2-20-26-22(28-21-24-17-5-3-4-6-18(17)25-21)29-23(27-20)31-16-11-7-14(8-12-16)13-19(30)15-9-10-15;1-2-18-24-20(25-19-10-7-15(22)12-23-19)27-21(26-18)29-16-8-3-13(4-9-16)11-17(28)14-5-6-14;1-3-18-24-20(26-19-22-11-10-13(2)23-19)27-21(25-18)29-16-8-4-14(5-9-16)12-17(28)15-6-7-15;1-2-15-20-16(23-18-24-19-10-26-18)22-17(21-15)27-13-7-3-11(4-8-13)9-14(25)12-5-6-12/h7-9,16,21H,4-6,10-15H2,1-3H3,(H2,26,27,28,29,30,31);3-8,11-12,15H,2,9-10,13H2,1H3,(H2,24,25,26,27,28,29);3-4,7-10,12,14H,2,5-6,11H2,1H3,(H,23,24,25,26,27);4-5,8-11,15H,3,6-7,12H2,1-2H3,(H,22,23,24,25,26,27);3-4,7-8,10,12H,2,5-6,9H2,1H3,(H,20,21,22,23,24).

What are the key properties of 2-[4-[[4-(1H-benzimidazol-2-ylamino)-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;2-[4-[[4-[(5-bromo-2-pyridinyl)amino]-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-[(4-methylpyrimidin-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-(1,3,4-thiadiazol-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;4-methyl-6-(4-methylpiperazin-1-yl)-N-[5-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine?

2-[4-[[4-(1H-benzimidazol-2-ylamino)-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;2-[4-[[4-[(5-bromo-2-pyridinyl)amino]-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-[(4-methylpyrimidin-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-(1,3,4-thiadiazol-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;4-methyl-6-(4-methylpiperazin-1-yl)-N-[5-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine has a molecular weight of 2168.57 g/mol, XLogP of 20.06, 38 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(1H-benzimidazol-2-ylamino)-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;2-[4-[[4-[(5-bromo-2-pyridinyl)amino]-6-ethyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-[(4-methylpyrimidin-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-ethyl-6-(1,3,4-thiadiazol-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;4-methyl-6-(4-methylpiperazin-1-yl)-N-[5-methyl-4-[piperidin-1-yl(pyridin-3-yl)methyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 161106764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).